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DOE OSTI2020

Materials Data on Ca3Mn2(GeO4)3 by Materials Project

Ca3Mn2Ge3O12 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.56 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six GeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.15 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ge–O bond lengths are 1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ge–O bond lengths are 1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mn3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca3Mn2(GeO4)3 by Materials Project

Ca3Mn2Ge3O12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.41 Å) and four longer (2.54 Å) Ca–O bond lengths. Mn3+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mn–O bond lengths are 2.06 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Mn3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMnGeO4 by Materials Project

CaMnGeO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with four equivalent MnO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (2.33 Å) and three longer (2.46 Å) Ca–O bond lengths. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent CaO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent CaO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.22–2.29 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent CaO6 octahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, two equivalent Mn2+, and one Ge4+ atom to form distorted corner-sharing OCaMn2Ge tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+, two equivalent Mn2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ca2+, one Mn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CaMn(GeO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗